CID 3019036

2-(3-butenylthio)ethanol

Structural Information

Molecular Formula
C6H12OS
SMILES
C=CCCSCCO
InChI
InChI=1S/C6H12OS/c1-2-3-5-8-6-4-7/h2,7H,1,3-6H2
InChIKey
RMBYRNBOWWTERV-UHFFFAOYSA-N
Compound name
2-but-3-enylsulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

132.06088 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.068156 126.9
[M+Na]+ 155.050098 134.0
[M-H]- 131.053604 126.0
[M+NH4]+ 150.094703 148.9
[M+K]+ 171.024038 131.7
[M+H-H2O]+ 115.058140 122.5
[M+HCOO]- 177.059081 144.2
[M+CH3COO]- 191.074731 169.5
[M+Na-2H]- 153.035546 129.9
[M]+ 132.06033142 129.1
[M]- 132.06142858 129.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe